{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P3_121" } "basis-atom-coordinates" { "source-value" [ [ 0.653959 0 0.833333 ] [ 0 0.653959 0.166667 ] [ 0.346041 0.346041 0.5 ] [ 0.415945 0.415945 0 ] [ 0 0.584055 0.666667 ] [ 0.584055 0 0.333333 ] [ 0.123916 0.421197 0.876173 ] [ 0.578803 0.702719 0.209506 ] [ 0.297281 0.876084 0.54284 ] [ 0.702719 0.578803 0.790494 ] [ 0.421197 0.123916 0.123827 ] [ 0.876084 0.297281 0.45716 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Zn" "Zn" "Zn" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.97230085835 "source-unit" "angstrom" } "c" { "source-value" 6.826996 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.289478834166666 "source-unit" "eV" } }